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Proton affinities of nitrogen oxyradicals

Kazazić, Snježana; Klasinc, Leo; McGlynn, Sean P.; Pryor, William A. (2004) Proton affinities of nitrogen oxyradicals. Croatica Chemica Acta, 77 (3). pp. 465-468. ISSN 0011-1643

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The proton affinities (PA's) of nitric oxide (NO), nitrogen dioxide (NO2), nitric acid (HNO3) as well as those of the cis- and trans-hydrogenhyponitrite (HONNO) and cis- and trans-dioxodinitrate (ONNO-) radicals were calculated by semi-empirical quantum mechanical calculations (standard Gaussian-2 procedure). The PA calculated values of NO (518.8 U mol(-1)), NO2 (580.5 U mol(-1)) and HNO3 (746.0 kJ mol(-1)) agree with the experimental values. The PA values for the NO3, ONNO- and HONNO radicals were calculated and adjusted to 580, 1330 and 770 kJ mol(-1), respectively.

Item Type: Article
Uncontrolled Keywords: atmospheric chemistry; nitrogen oxides; trioxonitrate radical; cis- and trans-hydroxooxodinitrate radical; dioxodinitrate(1-) radical; proton affinity (G2) calculations; photoelectron-spectroscopy; electronic states; rate constants; NO3; spectrum; dimer; forms; ions; N2O2
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Svojstva i ponašanje atmosferskih mikrokonstituenataTomislav Cvitaš0098030MZOS
Reaktivnost i reakcijski mehanizmiDunja Srzić0098032MZOS
Depositing User: Leo Klasinc
Date Deposited: 12 Nov 2013 09:54

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